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(3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem CID: 636741

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Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 634.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 9.3
Molecular Formula C29H50O
Prediction Swissadme 0.0
Inchi Key KZJWDPNRJALLNS-JQEGLAGPSA-N
Fcsp3 0.9310344827586208
Logs -6.915
Rotatable Bond Count 6.0
Logd 7.032
Compound Name (3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 414.386
Formal Charge 0.0
Monoisotopic Mass 414.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 414.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.899451600000002
Inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25-,26+,27-,28-,29-/m1/s1
Smiles CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)C)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Aristolochia Fangchi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Aristolochia Moupinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Echinops Grijsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 53. Outgoing r'ship FOUND_IN to/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 54. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 55. Outgoing r'ship FOUND_IN to/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 56. Outgoing r'ship FOUND_IN to/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 57. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 58. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 60. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 62. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 63. Outgoing r'ship FOUND_IN to/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 64. Outgoing r'ship FOUND_IN to/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 65. Outgoing r'ship FOUND_IN to/from Thalictrum Baicalense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 66. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 67. Outgoing r'ship FOUND_IN to/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 68. Outgoing r'ship FOUND_IN to/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 69. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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